GENERAL INFO

Title: 000066279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1126.45534376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0466 1.4487 0.1019 6.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2641 -60.7734 -62.0305 -0.4559 -0.0340 0.0969

JOB |

Energies

Energy Value Units
SCF Done: -1126.45527587 Eh
Zero-point correction 0.100648 Eh
Thermal correction to Energy 0.110389 Eh
Thermal correction to Enthalpy 0.111333 Eh
Thermal correction to Gibbs Free Energy 0.063976 Eh
Sum of electronic and zero-point Energies -1126.354628 Eh
Sum of electronic and thermal Energies -1126.344887 Eh
Sum of electronic and thermal Enthalpies -1126.343943 Eh
Sum of electronic and thermal Free Energies -1126.391300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7462 -2.3770 0.0117 6.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8661 -61.1538 -62.0378 0.9290 -0.0203 -0.0060

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